4-bromobutyl 3,5-ditert-butyl-4-hydroxybenzoate

C19H29BrO3 — CID 20658701

IUPAC4-bromobutyl 3,5-ditert-butyl-4-hydroxybenzoate
SMILESCC(C)(C)c1cc(C(=O)OCCCCBr)cc(C(C)(C)C)c1O
InChIInChI=1S/C19H29BrO3/c1-18(2,3)14-11-13(17(22)23-10-8-7-9-20)12-15(16(14)21)19(4,5)6/h11-12,21H,7-10H2,1-6H3
InChIKeyOLDSNXULZKICSD-UHFFFAOYSA-N
MW385.34 g/mol
LogP5.32
Rot. Bonds5

About 4-bromobutyl 3,5-ditert-butyl-4-hydroxybenzoate

4-bromobutyl 3,5-ditert-butyl-4-hydroxybenzoate (PubChem CID 20658701) has the molecular formula C19H29BrO3 and a molecular weight of 385.34 g/mol. Its IUPAC name is 4-bromobutyl 3,5-ditert-butyl-4-hydroxybenzoate.

Molecular Properties

Compound Name4-bromobutyl 3,5-ditert-butyl-4-hydroxybenzoate
PubChem CID20658701
Molecular FormulaC19H29BrO3
Molecular Weight385.34 g/mol
Exact Mass384.13
IUPAC Name4-bromobutyl 3,5-ditert-butyl-4-hydroxybenzoate
SMILESCC(C)(C)c1cc(C(=O)OCCCCBr)cc(C(C)(C)C)c1O
InChIInChI=1S/C19H29BrO3/c1-18(2,3)14-11-13(17(22)23-10-8-7-9-20)12-15(16(14)21)19(4,5)6/h11-12,21H,7-10H2,1-6H3
InChIKeyOLDSNXULZKICSD-UHFFFAOYSA-N
XLogP5.32
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.34
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

6-(3,5-ditert-butyl-4-hydroxybenzoyl)oxyhexyl 3,5-ditert-butyl-4-hydroxybenzoate
CID 15333522
3,5-ditert-butyl-4-hydroxybenzoic acid;octyl 3,5-ditert-butyl-4-hydroxybenzoate
CID 175569279
hexadecyl 3-tert-butyl-4-hydroxy-5-methylbenzoate
CID 20789149
2-cyanoethyl 3,5-ditert-butyl-4-hydroxybenzoate
CID 3806115
2-(3,5-ditert-butyl-4-hydroxybenzoyl)oxyethanesulfonic acid
CID 161134814
3-bromopropyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 172554601
heptyl 3,5-ditert-butyl-4-nitrosobenzoate
CID 166942407
methyl 3-tert-butyl-5-[5-(3-tert-butyl-2-hydroxy-5-methoxycarbonylphenyl)-2,5-dimethylhexan-2-yl]-4-hydroxybenzoate
CID 146363427
(5-methyl-1,3,4-oxadiazol-2-yl)methyl 3,5-ditert-butyl-4-hydroxybenzoate
CID 71905182
6-(3,4,5-trihydroxybenzoyl)oxyhexyl 3,4,5-trihydroxybenzoate
CID 22895394
benzyl-[3-(3,5-ditert-butyl-4-hydroxybenzoyl)oxypropyl]-dimethylazanium;tetraphenylboranuide
CID 22372528
propyl 4-hydroxy-3,5-bis(trifluoromethyl)benzoate
CID 139980821

Frequently Asked Questions

What is the IUPAC name of 4-bromobutyl 3,5-ditert-butyl-4-hydroxybenzoate?
The IUPAC name of 4-bromobutyl 3,5-ditert-butyl-4-hydroxybenzoate (CID 20658701) is 4-bromobutyl 3,5-ditert-butyl-4-hydroxybenzoate.
What is the SMILES notation for 4-bromobutyl 3,5-ditert-butyl-4-hydroxybenzoate?
The canonical SMILES for 4-bromobutyl 3,5-ditert-butyl-4-hydroxybenzoate is CC(C)(C)c1cc(C(=O)OCCCCBr)cc(C(C)(C)C)c1O.
What is the InChIKey of 4-bromobutyl 3,5-ditert-butyl-4-hydroxybenzoate?
The InChIKey is OLDSNXULZKICSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29BrO3/c1-18(2,3)14-11-13(17(22)23-10-8-7-9-20)12-15(16(14)21)19(4,5)6/h11-12,21H,7-10H2,1-6H3.
What are the key properties of 4-bromobutyl 3,5-ditert-butyl-4-hydroxybenzoate?
4-bromobutyl 3,5-ditert-butyl-4-hydroxybenzoate has a molecular weight of 385.34 g/mol, XLogP of 5.32, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromobutyl 3,5-ditert-butyl-4-hydroxybenzoate is sourced from PubChem (CID 20658701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).